(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide

C25H26IrNO3- — CID 153447074

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide
SMILESCC(=O)/C=C(/C)O.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir]
InChIInChI=1S/C20H18NO.C5H8O2.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-4(6)3-5(2)7;/h3-7,9,11,13H,10,12H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWAGHBHCVGVZFFE-LWFKIUJUSA-N
MW580.70 g/mol
LogP5.83
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide

(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide (PubChem CID 153447074) has the molecular formula C25H26IrNO3- and a molecular weight of 580.70 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide
PubChem CID153447074
Molecular FormulaC25H26IrNO3-
Molecular Weight580.70 g/mol
Exact Mass581.15
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide
SMILESCC(=O)/C=C(/C)O.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir]
InChIInChI=1S/C20H18NO.C5H8O2.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-4(6)3-5(2)7;/h3-7,9,11,13H,10,12H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWAGHBHCVGVZFFE-LWFKIUJUSA-N
XLogP5.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide (CID 153447074) is (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide is CC(=O)/C=C(/C)O.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide?
The InChIKey is WAGHBHCVGVZFFE-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H18NO.C5H8O2.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-4(6)3-5(2)7;/h3-7,9,11,13H,10,12H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide?
(Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide has a molecular weight of 580.70 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide is sourced from PubChem (CID 153447074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).